[QE-users] Memory issues using pw.x

[Giuseppe Mattioli]

Dear Joseph
Impossible to say more without seeing your input and knowing your  
available resources.
Is the estimate printed close to the beginning of the pw.x output, like this

      Estimated max dynamical RAM per process >       1.51 GB

      Estimated total dynamical RAM >      48.27 GB

compatible with the available resources you asked the resource/queue manager?
HTH
Giuseppe

Quoting Joe Page <J.Page3 at lboro.ac.uk>:

> Hi,
>
> I am sending this message as I am running into some issues when  
> trying to perform a pw.x calculation.
>
> I am using a hybrid approach, with the flag input_dft = b3lpyv1r.  
> The first SCF calculation can be performed, however when it comes to  
> introducing the hybrid correction the program stops with the mpi  
> exit code 9 error.
>
> I am running this on a HPC, and I am using 100+ processors. I am  
> also using the pw.x -pd .true flag in the command line.
>
> I normally up the number of processors needed when I encounter this  
> issue, however I have a similar calculations, similar structure but  
> same hybrid correction, that uses a lot less processors to run.
>
> Is there something I am missing?
>
> Thank you for your help, and if there is anything else I can provide  
> that will aid in this request I will try to provide it.
>
> Thanks you again
>
> Joseph Page
> Research Associate
> Department of Physics
> Loughborough University
> j.page3 at lboro.ac.uk



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>